5-alpha-Pregnane-3,20-dione

HCID 440699

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C
InChIKey: XMRPGKVKISIQBV-UHFFFAOYSA-N
Molecular formula: C21H32O2
Average molar mass: 316.5 g/mol

Overview

See also: 5alpha-Dihydroprogesterone (annotation moved to).

Names & identifiers

Preferred name: 5-alpha-Pregnane-3,20-dione
IUPAC: 17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

Names & synonyms

5-alpha-Pregnane-3,20-dione17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-onePregnane 3,20 dione5|A-Dihydro Progesterone5.beta.-Pregnane-3,20-dioneNCIOpen2_008972SCHEMBL14076094ALBB-0250115-BETA-PREGNANE-3,20-DIONEAKOS015998290NS00014749NS00079760

Database identifiers

PubChem CID: 440699

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 23
Formal charge: 0
Complexity: 538

Related reactions

5 records

New reaction record

HRID 166653As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 684000As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 812979As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1231934As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1549636As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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